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	hartrees
Energy at 0K	-234.319094
Energy at 298.15K	-234.328898
HF Energy	-234.063664
Nuclear repulsion energy	212.733832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3113	16.70
2	A'	3197	3034	21.39
3	A'	3194	3032	4.48
4	A'	3178	3017	14.22
5	A'	3164	3003	18.73
6	A'	3159	2999	34.78
7	A'	3084	2928	18.97
8	A'	3047	2892	34.59
9	A'	1745	1656	15.26
10	A'	1691	1605	2.84
11	A'	1559	1480	4.25
12	A'	1528	1450	2.53
13	A'	1489	1414	1.23
14	A'	1459	1385	5.10
15	A'	1415	1343	17.55
16	A'	1365	1295	3.92
17	A'	1344	1276	0.76
18	A'	1319	1252	0.20
19	A'	1223	1161	4.40
20	A'	1117	1060	2.65
21	A'	1062	1008	2.52
22	A'	971	922	1.28
23	A'	908	862	1.81
24	A'	574	545	2.64
25	A'	472	448	0.36
26	A'	312	296	0.55
27	A'	152	144	0.65
28	A"	3158	2998	32.45
29	A"	3071	2915	21.43
30	A"	1549	1470	5.78
31	A"	1320	1253	0.10
32	A"	1130	1073	1.11
33	A"	1057	1004	35.91
34	A"	997	946	3.71
35	A"	917	870	38.51
36	A"	874	830	0.34
37	A"	780	740	6.12
38	A"	640	607	0.75
39	A"	309	293	1.51
40	A"	235	223	0.53
41	A"	157	149	0.72
42	A"	110	105	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-0.056	3.836	0.000
H2	1.354	2.750	0.000
C3	0.331	2.877	0.000
H4	-1.510	1.964	0.000
C5	-0.486	1.810	0.000
H6	1.020	0.370	0.000
C7	0.000	0.515	0.000
H8	-1.845	-0.356	0.000
C9	-0.827	-0.544	0.000
H10	-0.834	-2.450	0.876
H11	-0.834	-2.450	-0.876
C12	-0.409	-1.957	0.000
H13	1.315	-3.261	0.000
H14	1.557	-1.736	-0.874
H15	1.557	-1.736	0.874
C16	1.105	-2.189	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.7790	1.0335	2.3698	2.0713	3.6293	3.3215	4.5580	4.4470	6.3938	6.3938	5.8034	7.2280	5.8663	5.8663	6.1353
H2	1.7790		1.0310	2.9693	2.0666	2.4041	2.6138	4.4594	3.9508	5.7094	5.7094	5.0268	6.0117	4.5758	4.5758	4.9456
C3	1.0335	1.0310		2.0542	1.3442	2.6007	2.3856	3.8975	3.6117	5.5228	5.5228	4.8904	6.2167	4.8532	4.8532	5.1249
H4	2.3698	2.9693	2.0542		1.0348	2.9904	2.0927	2.3446	2.5992	4.5505	4.5505	4.0724	5.9398	4.8847	4.8847	4.9074
C5	2.0713	2.0666	1.3442	1.0348		2.0842	1.3833	2.5570	2.3781	4.3626	4.3626	3.7673	5.3812	4.1849	4.1849	4.3035
H6	3.6293	2.4041	2.6007	2.9904	2.0842		1.0306	2.9561	2.0610	3.4865	3.4865	2.7308	3.6426	2.3426	2.3426	2.5598
C7	3.3215	2.6138	2.3856	2.0927	1.3833	1.0306		2.0405	1.3434	3.2018	3.2018	2.5052	3.9982	2.8732	2.8732	2.9205
H8	4.5580	4.4594	3.8975	2.3446	2.5570	2.9561	2.0405		1.0353	2.4846	2.4846	2.1502	4.2925	3.7739	3.7739	3.4730
C9	4.4470	3.9508	3.6117	2.5992	2.3781	2.0610	1.3434	1.0353		2.0977	2.0977	1.4734	3.4601	2.8052	2.8052	2.5374
H10	6.3938	5.7094	5.5228	4.5505	4.3626	3.4865	3.2018	2.4846	2.0977		1.7524	1.0913	2.4585	3.0478	2.4948	2.1436
H11	6.3938	5.7094	5.5228	4.5505	4.3626	3.4865	3.2018	2.4846	2.0977	1.7524		1.0913	2.4585	2.4948	3.0478	2.1436
C12	5.8034	5.0268	4.8904	4.0724	3.7673	2.7308	2.5052	2.1502	1.4734	1.0913	1.0913		2.1622	2.1631	2.1631	1.5321
H13	7.2280	6.0117	6.2167	5.9398	5.3812	3.6426	3.9982	4.2925	3.4601	2.4585	2.4585	2.1622		1.7742	1.7742	1.0927
H14	5.8663	4.5758	4.8532	4.8847	4.1849	2.3426	2.8732	3.7739	2.8052	3.0478	2.4948	2.1631	1.7742		1.7490	1.0832
H15	5.8663	4.5758	4.8532	4.8847	4.1849	2.3426	2.8732	3.7739	2.8052	2.4948	3.0478	2.1631	1.7742	1.7490		1.0832
C16	6.1353	4.9456	5.1249	4.9074	4.3035	2.5598	2.9205	3.4730	2.5374	2.1436	2.1436	1.5321	1.0927	1.0832	1.0832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.018	H1	C3	C5	120.619
H2	C3	C5	120.363	C3	C5	H4	118.839
C3	C5	C7	121.997	H4	C5	C7	119.165
C5	C7	H6	118.671	C5	C7	C9	121.417
H6	C7	C9	119.912	C7	C9	H8	117.566
C7	C9	C12	125.532	H8	C9	C12	116.901
C9	C12	H10	108.840	C9	C12	H11	108.840
C9	C12	C16	115.172	H10	C12	H11	106.816
H10	C12	C16	108.429	H11	C12	C16	108.429
C12	C16	H13	109.796	C12	C16	H14	110.425
C12	C16	H15	110.425	H13	C16	H14	109.245
H13	C16	H15	109.245	H14	C16	H15	107.663

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.157
2	H	0.153
3	C	-0.387
4	H	0.149
5	C	-0.090
6	H	0.150
7	C	-0.137
8	H	0.145
9	C	-0.149
10	H	0.158
11	H	0.158
12	C	-0.309
13	H	0.155
14	H	0.158
15	H	0.158
16	C	-0.471

	x	y	z
x	9.165	1.720	0.000
y	1.720	15.247	0.000
z	0.000	0.000	5.159

<r²>	249.358
(<r²>)^1/2	15.791

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)